2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxo-ethyl]sulfanyl-N-[2-phenyl-5-(2,4,5-trimethylphenyl)pyrazol-3-yl]acetamide

ID: ALA4557604

Chembl Id: CHEMBL4557604

PubChem CID: 135185926

Max Phase: Preclinical

Molecular Formula: C36H34N4O2S

Molecular Weight: 586.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)N3c4ccccc4CCc4ccccc43)n(-c3ccccc3)n2)cc1C

Standard InChI:  InChI=1S/C36H34N4O2S/c1-24-19-26(3)30(20-25(24)2)31-21-34(40(38-31)29-13-5-4-6-14-29)37-35(41)22-43-23-36(42)39-32-15-9-7-11-27(32)17-18-28-12-8-10-16-33(28)39/h4-16,19-21H,17-18,22-23H2,1-3H3,(H,37,41)

Standard InChI Key:  ZFGJKGPMONGQDN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4557604

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 586.76

Molecular Weight (Monoisotopic): 586.2402

AlogP: 7.60

#Rotatable Bonds: 7

Polar Surface Area: 67.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.51

CX Basic pKa: 1.41

CX LogP: 8.26

CX LogD: 8.26

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.21

Np Likeness Score: -1.43

References

1. Wise JG, Nanayakkara AK, Aljowni M, Chen G, De Oliveira MC, Ammerman L, Olengue K, Lippert AR, Vogel PD..  (2019)  Optimizing Targeted Inhibitors of P-Glycoprotein Using Computational and Structure-Guided Approaches.,  62  (23): [PMID:31702922] [10.1021/acs.jmedchem.9b00966]

Source

Source(1):

• Scientific Literature